Chemical Properties of Isobutyl glucuronide, methyl ester, triacetate

InChI

InChI=1S/C17H26O10/c1-8(2)7-23-17-15(26-11(5)20)13(25-10(4)19)12(24-9(3)18)14(27-17)16(21)22-6/h8,12-15,17H,7H2,1-6H3

InChI Key

CPMQMPQIVULEAS-UHFFFAOYSA-N

Formula

C17H26O10

SMILES

COC(=O)C1OC(OCC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Molecular Weight¹

390.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[434.86; 979.08]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			8.83610e+01
Coefficient B			1.35552e+00
Coefficient C			-2.60300e-04
Coefficient D			-2.04500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	434.86	J/mol×K	273.00	Calculated Property
Cp,gas	526.28	J/mol×K	353.78	Calculated Property
Cp,gas	611.47	J/mol×K	434.56	Calculated Property
Cp,gas	689.79	J/mol×K	515.33	Calculated Property
Cp,gas	760.59	J/mol×K	596.11	Calculated Property
Cp,gas	823.21	J/mol×K	676.89	Calculated Property
Cp,gas	877.02	J/mol×K	757.67	Calculated Property
Cp,gas	921.37	J/mol×K	838.44	Calculated Property
Cp,gas	955.60	J/mol×K	919.22	Calculated Property
Cp,gas	979.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007377; 0.0000721]	Pa×s	[474.89; 752.94]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.35089e+01
Coefficient B			2.99033e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			474.89
Temperature range, max.			752.94
η	0.0007377	Pa×s	474.89	Calculated Property
η	0.0005022	Pa×s	505.78	Calculated Property
η	0.0003573	Pa×s	536.68	Calculated Property
η	0.0002638	Pa×s	567.57	Calculated Property
η	0.0002010	Pa×s	598.47	Calculated Property
η	0.0001573	Pa×s	629.36	Calculated Property
η	0.0001259	Pa×s	660.26	Calculated Property
η	0.0001028	Pa×s	691.15	Calculated Property
η	0.0000855	Pa×s	722.04	Calculated Property
η	0.0000721	Pa×s	752.94	Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl glucuronide, methyl ester, triacetate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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